Last updated -- 27 March 2002

The "SCTB" Tight-Binding Program: Example III

This page shows how to obtain files necessary to run the sctb Tight-Binding total energy/band structure evaluation programs. These instructions are very brief compared to Example I, since the process is very similar, mostly involving some additional manipulation of the output.

1. Get the parameter file tightbind.parms.NRL_TB.Si, the self-consistency parameter file tightbind.parms.self_cons.Si_U=2, the tb.data file, the k-point file, and the surface slab positions file. All of these files are discussed in more detail in the first example. Also get a file with bulk Si atomic positions for the same size unit cell.

   ---

2. Your working directory should now look something like this:

   $ls -l
   -rwxr-xr-x   1 noamb    noamb     850048 Mar 26 15:00 eval_virial.nrl_tb_k_sum.ibm_smp_lapack*
   -rwxr-xr-x   1 noamb    noamb     889363 Mar 26 15:00 eval_virial.nrl_tb_k_sum.parallel_ibm_smp_lapack*
   -rw-r--r--   1 noamb    noamb        627 Mar 15 12:38 k_pt_mesh.data
   -r--r--r--   1 noamb    noamb       1467 Mar 14 16:54 positions.111_bulk.1_1_10
   -r--r--r--   1 noamb    noamb       1467 Mar 15 15:32 positions.111_surf.1_1_10
   -rw-r--r--   1 noamb    noamb         15 Mar 15 12:38 tb.data
   -r--r--r--   1 noamb    noamb       7347 Jan 16 14:02 tightbind.parms.NRL_TB.Si
   -r--r--r--   1 noamb    noamb          9 Jan 16 14:02 tightbind.parms.self_cons.Si_U=2
   	

   ---

3. We now need to run the program, evaluating the energy and virial of the system for the bulk and the surface systems, with and without charge self consistency. Here is a ASC SMP Load Leveller batch file that runs the parallel code without charge-self-consistency, as well as the parallel code with charge-self-consistency, and the serial code.

   #!/bin/csh -f
   # hosts.cmd 
   # @ environment = ENVIRONMENT=BATCH;MP_INFOLEVEL=1;MP_STDOUTMODE=unordered;MP_SHARED_MEMORY=yes
   # @ account_no = WP4NRLDC04253428
   # @ job_type = parallel 
   # @ network.MPI = css0,not_shared,US 
   # @ class = Express
   # @ total_tasks = 4
   # @ node_usage = not_shared
   # @ wall_clock_limit = 0:15:00,0:15:00 
   # @ error  = si_111_stress.1.err
   # @ output = si_111_stress.1.out
   # @ notification = never 
   # @ restart = no 
   # @ job_name = si111s.1
   # @ queue 
   # Executable statements 
   
   
   setenv TB_MODEL nrl_tb_k_sum
   setenv SYS parallel_ibm_smp_lapack
   
   set startdir = `pwd`
   
   set files = "tightbind.parms.NRL_TB.Si \
   	     tightbind.parms.self_cons.Si_U=2 \
   	     positions.111_bulk.1_1_10 \
   	     positions.111_surf.1_1_10 \
   	     tb.data \
   	     k_pt_mesh.data"
   
   setenv EXECUTABLE ./eval_virial.${TB_MODEL}.${SYS}
   
   cd $WORK_DIR
   
   foreach file (`echo $files | sed 's/ [ ]*/ /g'`)
       cp $startdir/$file .
   end
   
   
   rm -f tightbind.parms.NRL_TB
   ln -s tightbind.parms.NRL_TB.Si tightbind.parms.NRL_TB
   
   echo "Running evaluation of virial without charge self-consistency"
   rm -f tightbind.parms.self_cons
   echo "STARTING TIME "`date` > output.parallel.no_SC
   (echo 2; cat positions.111_bulk.1_1_10 positions.111_surf.1_1_10 ) | \
       poe $startdir/${EXECUTABLE} -labelio yes >> output.parallel.no_SC
   echo "FINISHING TIME "`date` >> output.parallel.no_SC
   
   cp output.parallel.no_SC $startdir
   echo "Output has been placed in output.parallel.no_SC"
   echo "Run analyze_test.parallel to process results"
   

   You can download it, change the # @ account_no line, and run it with llsubmit run_example3.parallel.SC.ASC.ll.
   • It begins by copying the files to the workspace directory.
   • It then deletes any existing parameter files, and makes symbolic links from the real parameter file tightbind.parms.NRL_TB.Si to a file with name that the code expects, tightbind.parms.NRL_TB.
   • It then uses the command

     (echo 2; cat positions.111_bulk.1_1_10 positions.111_surf.1_1_10 ) | \
     poe $startdir/${EXECUTABLE} -labelio yes >> output.parallel.no_SC
     

     to use the eval_virial.* program to evaluate the energy and virial of both the bulk and surface configurations.
   • Finally, it copies the output file back into the submitting directory.
4. The output is in the files output.parallel.no_SC, from the non-charge-self-consistent run.
5. The corresponding outputs from the charge-self-consistent run and both runs from the serial codes are generated by downloading and submitting the other two batch files listed above, run_example3.parallel.SC.ASC.ll run_example3.serial.ASC.ll.